Maslinic acid methyl ester
PubChem CID: 609113
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| Compound Synonyms | Maslinic acid methyl ester, Methyl 3-epimaslinate, OTDUGESKRJHFHR-UHFFFAOYSA-N, Methyl 2,3-dihydroxyolean-12-en-28-oate #, Olean-12-en-28-oic acid, 2.alpha.,3.alpha.-dihydroxy-, methyl ester, Olean-12-en-28-oic acid, 2,3-dihydroxy-, methyl ester, (2.alpha.,3.alpha.)- |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Description | Maslinic acid methyl ester is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Maslinic acid methyl ester is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Maslinic acid methyl ester can be found in cloves and loquat, which makes maslinic acid methyl ester a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 6.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C31H50O4 |
| Inchi Key | OTDUGESKRJHFHR-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | Maslinic acid methyl ester, Methyl 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid, Maslinate methyl ester |
| Compound Name | Maslinic acid methyl ester |
| Kingdom | Organic compounds |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,32-33H,10-18H2,1-8H3 |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all